<spin_simulation>
	<version>2</version>
	<name>D-L-glyceraldehyde</name>
	<ID>bmse000225</ID>
	<SRC name="BMRB" ID="bmse000225"></SRC>
	<InChI>InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1</InChI>
	<comp_db_link>
		<db_link DBname="CAS Registry" Accession_code="367-47-5"></db_link>
		<db_link DBname="CAS Registry" Accession_code="56-82-6"></db_link>
	</comp_db_link>
	<mol_file_path>./alatis_output_bmse000225.mol</mol_file_path>
	<experimental_spectrum>
		<type>Bruker</type>
		<root_folder>./1H/</root_folder>
	</experimental_spectrum>
	<field_strength>400.13</field_strength>
	<field_strength_applied_flag>1</field_strength_applied_flag>
	<num_simulation_points>32768</num_simulation_points>
	<num_simulation_points_applied_flag>1</num_simulation_points_applied_flag>
	<path_2D_image>./bmse000225_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.01985</roi_rmsd>
	<notes>
		<status>Done</status>
		<note>hydrated aldehyde</note>
	</notes>
	<coupling_matrix>
		<label>merged</label>
		<index>1</index>
		<lw>1</lw>
		<peak_shape_coefficients>
			<lorentzian>0.9</lorentzian>
			<gaussian>0.1</gaussian>
		</peak_shape_coefficients>
		<water_region>
			<min_ppm>4.7</min_ppm>
			<max_ppm>4.85</max_ppm>
			<remove_flag>1</remove_flag>
		</water_region>
		<DSS_region>
			<min_ppm>-0.1000</min_ppm>
			<max_ppm>0.1000</max_ppm>
			<remove_flag>1</remove_flag>
		</DSS_region>
		<additional_coupling_constants>
		</additional_coupling_constants>
		<spin_names>
			<spin index="1" name="8"></spin>
			<spin index="2" name="9"></spin>
			<spin index="3" name="10"></spin>
			<spin index="4" name="7"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="3.61033"></cs>
			<cs index="2" ppm="3.74344"></cs>
			<cs index="3" ppm="3.57383"></cs>
			<cs index="4" ppm="4.93843"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
			<coupling from_index="1" to_index="2" value="-12.4000000"></coupling>
			<coupling from_index="1" to_index="3" value="6.4005241"></coupling>
			<coupling from_index="2" to_index="3" value="3.5091576"></coupling>
			<coupling from_index="3" to_index="4" value="5.5583897"></coupling>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>